Materials Data on V4As3 by Materials Project
V4As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded to five As3- atoms to form VAs5 square pyramids that share corners with six equivalent VAs6 octahedra, corners with six equivalent VAs5 trigonal bipyramids, edges with two equivalent VAs6 octahedra, edges with two equivalent VAs5 square pyramids, edges with two equivalent VAs5 trigonal bipyramids, and a faceface with one VAs6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of V–As bond distances ranging from 2.47–2.51 Å. In the second V+2.25+ site, V+2.25+ is bonded to six As3- atoms to form VAs6 octahedra that share corners with four equivalent VAs6 octahedra, corners with six equivalent VAs5 square pyramids, corners with two equivalent VAs5 trigonal bipyramids, edges with four equivalent VAs6 octahedra, edges with three equivalent VAs5 trigonal bipyramids, a faceface with one VAs6 octahedra, and a faceface with one VAs5 square pyramid. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–As bond distances ranging from 2.39–2.68 Å. In the third V+2.25+ site, V+2.25+ is bonded to five As3- atoms to form distorted VAs5 trigonal bipyramids that share corners with four VAs6 octahedra, corners with six equivalent VAs5 square pyramids, edges with three equivalent VAs6 octahedra, edges with two equivalent VAs5 square pyramids, and edges with four equivalent VAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of V–As bond distances ranging from 2.50–2.59 Å. In the fourth V+2.25+ site, V+2.25+ is bonded to six As3- atoms to form VAs6 octahedra that share corners with eight equivalent VAs6 octahedra, corners with four equivalent VAs5 trigonal bipyramids, edges with two equivalent VAs6 octahedra, edges with four equivalent VAs5 square pyramids, and faces with two equivalent VAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.45 Å) and four longer (2.62 Å) V–As bond lengths. In the fifth V+2.25+ site, V+2.25+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.50 Å) and two longer (2.57 Å) V–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to eight V+2.25+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six V+2.25+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to seven V+2.25+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1201129
- Report Number(s):
- mp-2623
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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